N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C29H38FN3O3S — CID 58072140

IUPACN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H38FN3O3S/c30-23-10-7-8-21(20-23)15-17-31-18-16-26(35)33(24-11-4-1-5-12-24)19-6-2-3-9-22-13-14-25(34)27-28(22)37-29(36)32-27/h7-8,10,13-14,20,24,31,34H,1-6,9,11-12,15-19H2,(H,32,36)
InChIKeyUQOWZSNTSDOJAA-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.53
Rot. Bonds13

About N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 58072140) has the molecular formula C29H38FN3O3S and a molecular weight of 527.71 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID58072140
Molecular FormulaC29H38FN3O3S
Molecular Weight527.71 g/mol
Exact Mass527.26
IUPAC NameN-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H38FN3O3S/c30-23-10-7-8-21(20-23)15-17-31-18-16-26(35)33(24-11-4-1-5-12-24)19-6-2-3-9-22-13-14-25(34)27-28(22)37-29(36)32-27/h7-8,10,13-14,20,24,31,34H,1-6,9,11-12,15-19H2,(H,32,36)
InChIKeyUQOWZSNTSDOJAA-UHFFFAOYSA-N
XLogP5.53
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-Aminoethyl)benzo[d]thiazole-2,4-diol
CID 10856744
(R)-4-hydroxy-7-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)benzo[d]thiazol-2(3H)-one
CID 11617407
7-(2-Dipropylamino-ethyl)-4-hydroxy-3H-benzothiazol-2-one
CID 13506603
N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 15981386
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethylamino)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 16049090
N-butyl-N-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]-3-(2-phenylethoxy)propanamide
CID 16049289
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-methyl-3-(2-phenylethoxy)propanamide
CID 19082200
7-[(1R)-2-[2-[3-[3-[(benzylamino)methyl]phenyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 24900424
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(3-phenylpropylamino)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900426
7-[(1R)-2-[2-[3-[[(2-fluorophenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 24900813
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900937
4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[(4-phenylpiperidin-1-yl)methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24901140

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 58072140) is N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1cccc(F)c1)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is UQOWZSNTSDOJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O3S/c30-23-10-7-8-21(20-23)15-17-31-18-16-26(35)33(24-11-4-1-5-12-24)19-6-2-3-9-22-13-14-25(34)27-28(22)37-29(36)32-27/h7-8,10,13-14,20,24,31,34H,1-6,9,11-12,15-19H2,(H,32,36).
What are the key properties of N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 527.71 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 58072140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).